CID 52925565

Ps(18:4(6z,9z,12z,15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C46H70NO10P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C46H70NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,32,34,42-43H,3-4,9-10,15-16,20,24-25,30-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t42-,43+/m1/s1
InChIKey
FRTSBNHSXOMEMK-PFNDHQAYSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

827.47375 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.48103 283.2
[M+Na]+ 850.46297 289.9
[M-H]- 826.46647 283.7
[M+NH4]+ 845.50757 293.2
[M+K]+ 866.43691 290.3
[M+H-H2O]+ 810.47101 273.4
[M+HCOO]- 872.47195 282.5
[M+CH3COO]- 886.48760 294.3
[M+Na-2H]- 848.44842 264.4
[M]+ 827.47320 279.5
[M]- 827.47430 279.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe